Dataverse concerning Molecular simulation studies.
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411 to 420 of 587 Results
pore_trofy_11.pms
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
TGIF File - 4.9 MB - MD5: 764a274d12c2c5c022a7d1b7fe9ef26e
PoreMS object file of the pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.
pore_trofy_11_slit.pms
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
TGIF File - 6.6 MB - MD5: 0c3d78aba608115893578b24ec15907d
PoreMS object file of the slit-pore with 11 beta-CD molecules attached to the surface using the Trofymchuk linker in pickle format protocol version 3.
propylamineg.itp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
application/vnd.shana.informed.formtemplate - 5.6 KB - MD5: a108317899fe10f8abee677cc03d625f
Topology file of a geminal propyl-amine surface molecule in .itp format.
propylamine.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 650 B - MD5: f1892d7866142767ef78c7da369c1bb9
Cartesian coordinates of a propyl-amine surface molecule in .gro format.
propylamine.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 5.7 KB - MD5: 6dde44f3f0b644c871da50c318d96e0c
Topology file of a propyl-amine surface molecule in .top format.
run_biased.mdp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 3.0 KB - MD5: 80b19ff7d8df884a6915effb117f977a
Simulation parameter file of the production step of the biased free energy simulation in .mdp format.
run_pore.mdp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 1.6 KB - MD5: 118e46f0337f3713bfdd509361e53a77
Simulation parameter file of the production step of the pore simulation in .mdp format.
run_unbiased.mdp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 1.5 KB - MD5: d7c4cf63be65b00bbfc25592403e9a45
Simulation parameter file of the NVT equilibration step of the unbiased free energy simulation in .mdp format.
sodium.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 87 B - MD5: 069a548809eb0ab270fab3f795fed1db
Cartesian coordinates of a single sodium molecule in .gro format.
sodium.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 320 B - MD5: 640b5a363457bdf35f1c745a59f47d6a
Topology file of a sodium molecule in .top format.
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